Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.40 14 12.1 0.42 0 3.5 0.17 1 33.6 6.54 2 2.68 16 14.1 0.40 0 3.7 0.16 1 28.0 5.08 3 2.70 13 13.6 0.44 0 4.1 0.17 1 35.2 6.21 4 2.71 11 11.8 0.64 1 3.6 0.29 0 34.3 4.89 5 2.85 16 13.2 0.54 0 4.3 0.16 1 45.6 5.58 6 2.92 18 13.4 0.39 1 4.5 0.24 1 33.9 5.20 7 2.92 14 14.4 0.42 0 4.1 0.19 0 33.3 4.50 8 2.95 16 14.4 0.51 0 4.1 0.16 0 37.0 4.88 9 3.07 15 13.8 0.51 0 4.5 0.17 1 30.6 5.85 10 3.13 18 14.2 0.46 0 4.2 0.16 1 34.1 6.32 11 3.15 15 13.9 0.53 0 3.6 0.16 1 29.0 6.07 12 3.41 18 15.2 0.48 0 5.0 0.17 1 36.0 7.88 13 3.44 17 13.7 0.45 1 5.6 0.30 1 40.2 6.90 14 3.47 18 15.2 0.50 0 5.0 0.16 1 49.8 9.27 15 3.52 16 15.4 0.49 0 5.3 0.18 1 30.2 6.98 16 3.57 21 15.4 0.49 0 5.1 0.16 1 34.5 6.85 17 3.64 16 15.8 0.45 1 5.5 0.27 0 42.1 4.93 18 3.69 19 15.7 0.43 0 5.0 0.19 1 43.7 6.06 19 3.71 19 16.1 0.48 2 4.7 0.22 2 49.6 10.12 20 3.78 19 15.9 0.47 0 4.9 0.19 1 45.0 9.58 Ave 3.19 16 14.4 0.48 0 4.5 0.19 1 37.3 6.48 +/- 0.40 2 1.2 0.06 1 0.6 0.04 0 6.5 1.58 Min 2.40 11 11.8 0.39 0 3.5 0.16 0 28.0 4.50 Max 3.78 21 16.1 0.64 2 5.6 0.30 2 49.8 10.12 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA THR 11 - HB THR 11 2.74 1 0.19 0.21 * Upper HN VAL 4 - HB VAL 4 3.21 18 0.30 0.39 ++++++++*++ ++++ +++ Upper HB VAL 4 - HN TYR 5 3.30 2 0.10 0.25 + * Upper HB2 TYR 5 - HN ASP- 6 3.48 12 0.23 0.43 ++++*++++++ + Upper HN ASP- 6 - HB3 ASP- 6 3.21 1 0.09 0.29 * Upper HN LEU 7 - HB3 LEU 7 3.55 1 0.09 0.20 * Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 1 0.03 0.51 * Upper HN TYR 5 - HA ALA 24 4.72 1 0.03 0.21 * Upper HB2 LEU 28 - HN ASN 29 3.55 2 0.09 0.25 * + Upper HN GLU- 36 - HB3 GLU- 36 3.27 10 0.15 0.28 + + + + * + ++ + + Upper HA LEU 37 - HB3 LEU 37 2.80 20 0.21 0.21 +++*++++++++++++++++ Upper HA VAL 39 - HN THR 41 3.92 4 0.19 0.25 + + * + Upper HN ASP- 54 - HB3 ASP- 54 3.36 5 0.12 0.44 + + * + + Upper HB2 GLN 56 - HN LEU 57 3.98 4 0.15 0.38 * + + + Upper HN GLN 56 - HB3 GLN 56 3.36 8 0.21 0.53 + ++++* + + Upper HB THR 62 - HN ASP- 63 3.89 1 0.18 0.64 * Upper HA SER 27 - HA2 GLY 64 4.32 6 0.16 0.27 *++++ + Upper HN LYS+ 66 - HB3 LYS+ 66 3.42 14 0.22 0.40 ++++ ++++* ++ ++ + Upper HN ASP- 75 - HB2 ASP- 75 3.14 1 0.07 0.24 * Upper HN ARG+ 47 - HA ALA 81 3.89 17 0.23 0.30 +*+++ ++++ ++++++++ Upper HB2 ASP- 83 - HN VAL 84 3.95 1 0.05 0.22 * Upper HN VAL 84 - HB VAL 84 3.33 1 0.03 0.23 * Upper HA ASP- 52 - HN GLY 53 3.36 8 0.11 0.26 +++ + + *+ + Upper HN ASP- 52 - HB3 ASP- 52 3.42 1 0.03 0.28 * Upper HB3 ASP- 52 - HN GLY 53 3.39 2 0.03 0.22 + * Upper HA LYS+ 32 - HB2 LEU 35 3.45 4 0.05 0.28 + * + + Upper HB3 TYR 5 - HN ASP- 6 3.48 8 0.11 0.30 ++*++ +++ Upper HA GLU- 36 - HG2 GLU- 36 3.86 1 0.01 0.22 * Upper HG LEU 50 - HN ARG+ 78 5.07 1 0.01 0.24 * Upper HG LEU 50 - HA VAL 73 4.04 1 0.06 0.22 * Upper HN GLN 56 - HG2 GLN 56 3.92 1 0.03 0.23 * Upper HG3 GLN 56 - HN LEU 57 5.28 1 0.03 0.20 * Upper HN LEU 71 - HG LEU 71 3.58 1 0.06 0.23 * Upper HG LEU 50 - HA ILE 79 4.45 1 0.06 0.24 * Upper HA LYS+ 33 - HG2 GLU- 36 3.79 5 0.11 0.44 * + + + + Upper HN LYS+ 33 - HD3 LYS+ 33 4.94 1 0.02 0.32 * Upper HN ASN 29 - HG LEU 71 5.50 3 0.15 0.43 ++ * Upper HA GLU- 36 - QG2 THR 41 5.04 1 0.07 0.25 * Upper HN GLY 25 - HA MET 26 4.35 9 0.19 0.26 ++ + ++*+++ Upper HN TYR 5 - HN ALA 24 3.95 8 0.14 0.37 +*+++ +++ Upper HN ALA 24 - HN MET 26 4.10 2 0.13 0.32 +* Upper HB2 ASP- 6 - HN LEU 7 4.04 2 0.06 0.25 + * Upper HB3 ASP- 6 - HN LEU 7 4.04 2 0.07 0.22 * + Upper HN ASP- 6 - HN TYR 77 4.91 1 0.10 0.22 * Upper HN ASP- 63 - HB3 ASP- 63 3.11 20 0.43 0.54 ++++*+++++++++++++++ Upper HN GLU- 36 - HB2 GLU- 36 3.27 6 0.07 0.26 * ++ + + + Upper HB3 ASP- 63 - HN LYS+ 66 4.26 1 0.04 0.21 * Upper HN ASP- 55 - HB3 ASP- 55 3.58 1 0.03 0.24 * Upper HN ASP- 55 - HA ASP- 55 2.71 1 0.02 0.21 * Upper HA1 GLY 53 - HN ASP- 55 4.20 1 0.04 0.21 * Upper HN LYS+ 33 - HB3 LYS+ 33 2.96 1 0.07 0.49 * Upper HA PHE 51 - HN GLN 56 4.32 2 0.08 0.22 * + Upper HB2 GLU- 36 - HN LEU 37 3.61 7 0.16 0.51 + * ++ + + + Upper HB3 GLU- 36 - HN LEU 37 3.61 6 0.14 0.35 + + + + * + Upper HA LEU 61 - HN THR 62 2.96 14 0.22 0.37 + + +++++ + ++*+++ Upper HA THR 41 - HN THR 42 2.83 1 0.07 0.25 * Upper HB THR 41 - HN THR 42 3.21 4 0.05 0.28 + + + * Upper HN THR 42 - HN VAL 43 4.20 6 0.20 0.28 + + + + * + Upper HB2 ASP- 52 - HN GLY 53 3.39 1 0.04 0.28 * Upper HN GLY 53 - HN ASP- 55 4.07 3 0.04 0.30 ++ * Upper HN LEU 28 - HN LYS+ 66 4.35 3 0.15 0.22 + * + Upper HN SER 27 - HN LEU 28 4.26 1 0.12 0.25 * Upper HN ASP- 83 - HB3 ASP- 83 3.17 1 0.11 0.21 * Upper HN VAL 4 - HN ALA 24 4.07 2 0.11 0.28 * + Upper HN ASP- 54 - HN GLN 56 3.39 3 0.07 0.32 ++ * Upper HN LEU 50 - HN LEU 61 4.01 1 0.09 0.25 * Upper HA ASN 29 - HN ASP- 30 3.36 17 0.21 0.25 +++ *+++ ++++ ++++++ Upper HA LYS+ 33 - HN GLU- 36 3.27 1 0.07 0.23 * Upper HA ALA 65 - HN LYS+ 66 3.02 20 0.33 0.46 +++++++++++++*++++++ Upper HA ASP- 63 - HN GLY 64 2.68 6 0.14 0.27 + + + +* + Upper HB3 ARG+ 74 - QE TYR 77 6.69 1 0.02 0.45 * Upper HN GLY 53 - QB GLN 56 4.12 1 0.08 0.21 * Upper QG LYS+ 66 - HG LEU 71 4.18 2 0.03 0.29 + * Angle PSI TYR 5 112.00 140.00 16 6.48 10.12 +++ ++ ++++++++ +*+ Angle PSI ASP- 6 116.00 142.00 1 0.78 5.88 * 73 violated distance constraints. 2 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.61 +/- 0.15 A (0.44..0.91 A) Average heavy atom RMSD to mean : 1.13 +/- 0.13 A (0.97..1.36 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 1..85.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.81 0.58 0.51 0.79 0.67 0.72 0.58 0.66 0.67 0.81 0.54 0.69 0.91 1.02 1.18 1.06 0.71 0.81 0.86 0.45 2 1.57 0.77 0.84 0.90 1.03 0.73 0.78 0.81 0.80 0.94 0.80 0.75 0.65 0.93 1.08 0.95 0.90 0.88 1.10 0.58 3 1.46 1.46 0.56 0.62 0.84 0.71 0.63 0.67 0.69 0.80 0.52 0.83 0.96 1.07 1.18 1.12 0.72 0.95 0.96 0.50 4 1.35 1.58 1.17 0.62 0.74 0.64 0.52 0.72 0.63 0.69 0.51 0.72 1.05 0.98 1.12 1.07 0.65 0.96 0.94 0.44 5 1.57 1.58 1.31 1.28 0.88 0.79 0.76 0.79 0.83 0.77 0.76 0.87 1.12 1.15 1.21 1.23 0.81 1.09 1.00 0.63 6 1.51 1.84 1.64 1.61 1.61 0.84 0.90 0.61 0.87 0.94 0.83 0.93 1.06 1.17 1.34 1.04 0.89 0.86 1.01 0.66 7 1.36 1.43 1.50 1.43 1.65 1.63 0.69 0.71 0.54 0.77 0.74 0.76 0.92 1.06 1.03 1.04 0.66 0.90 0.89 0.48 8 1.49 1.60 1.31 1.34 1.51 1.72 1.62 0.81 0.67 0.76 0.67 0.65 0.92 1.03 1.18 1.14 0.67 1.07 0.95 0.52 9 1.39 1.58 1.61 1.58 1.65 1.40 1.42 1.72 0.73 0.74 0.72 0.84 0.94 1.08 1.23 1.03 0.79 0.77 0.87 0.52 10 1.41 1.59 1.59 1.47 1.64 1.69 1.40 1.62 1.45 0.76 0.71 0.76 0.98 0.98 0.98 1.11 0.55 0.95 0.81 0.47 11 1.62 1.66 1.39 1.34 1.56 1.61 1.55 1.47 1.56 1.54 0.78 0.79 1.18 1.09 1.06 1.22 0.63 1.02 0.95 0.61 12 1.46 1.56 1.27 1.40 1.53 1.57 1.67 1.48 1.63 1.58 1.57 0.70 0.94 0.93 1.09 0.99 0.62 0.84 0.85 0.44 13 1.63 1.63 1.52 1.51 1.62 1.63 1.66 1.47 1.77 1.66 1.52 1.31 0.72 1.03 1.07 0.97 0.61 1.03 0.98 0.53 14 1.63 1.33 1.62 1.74 1.84 1.82 1.60 1.80 1.73 1.77 1.89 1.50 1.56 1.14 1.21 0.99 0.97 1.05 1.14 0.75 15 1.72 1.82 1.81 1.69 1.87 1.95 1.75 1.76 1.88 1.88 1.78 1.64 1.73 1.93 0.78 1.14 1.09 1.02 1.16 0.81 16 1.68 1.88 1.83 1.78 1.82 1.93 1.72 1.84 1.99 1.88 1.78 1.65 1.72 1.83 1.38 1.33 0.99 1.14 1.13 0.91 17 1.90 1.60 1.64 1.61 1.84 1.78 1.73 1.79 1.89 1.86 1.70 1.67 1.64 1.75 1.89 2.01 1.11 1.01 1.43 0.88 18 1.58 1.63 1.45 1.43 1.55 1.60 1.58 1.41 1.58 1.50 1.31 1.25 1.31 1.71 1.79 1.61 1.75 1.02 0.83 0.50 19 1.53 1.49 1.80 1.80 1.92 1.68 1.57 1.95 1.49 1.70 1.78 1.58 1.84 1.59 1.79 1.87 1.83 1.72 0.93 0.71 20 1.58 1.89 1.95 1.91 2.03 1.89 1.58 1.99 1.56 1.67 1.81 1.76 1.91 1.84 1.88 1.83 2.25 1.62 1.55 0.75 mean 1.00 1.10 1.00 0.97 1.15 1.20 1.03 1.11 1.11 1.11 1.08 0.97 1.09 1.22 1.32 1.33 1.34 0.99 1.22 1.36 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.77 +/- 0.18 A (0.51..1.18 A) (heavy): 1.55 +/- 0.13 A (1.35..1.90 A) Structure 2 (bb ): 0.87 +/- 0.12 A (0.65..1.10 A) (heavy): 1.62 +/- 0.15 A (1.33..1.89 A) Structure 3 (bb ): 0.80 +/- 0.19 A (0.52..1.18 A) (heavy): 1.54 +/- 0.21 A (1.17..1.95 A) Structure 4 (bb ): 0.76 +/- 0.20 A (0.51..1.12 A) (heavy): 1.53 +/- 0.20 A (1.17..1.91 A) Structure 5 (bb ): 0.89 +/- 0.19 A (0.62..1.23 A) (heavy): 1.65 +/- 0.20 A (1.28..2.03 A) Structure 6 (bb ): 0.92 +/- 0.17 A (0.61..1.34 A) (heavy): 1.69 +/- 0.15 A (1.40..1.95 A) Structure 7 (bb ): 0.80 +/- 0.14 A (0.54..1.06 A) (heavy): 1.57 +/- 0.12 A (1.36..1.75 A) Structure 8 (bb ): 0.81 +/- 0.19 A (0.52..1.18 A) (heavy): 1.63 +/- 0.20 A (1.31..1.99 A) Structure 9 (bb ): 0.82 +/- 0.16 A (0.61..1.23 A) (heavy): 1.63 +/- 0.17 A (1.39..1.99 A) Structure 10 (bb ): 0.79 +/- 0.15 A (0.54..1.11 A) (heavy): 1.63 +/- 0.15 A (1.40..1.88 A) Structure 11 (bb ): 0.88 +/- 0.17 A (0.63..1.22 A) (heavy): 1.60 +/- 0.16 A (1.31..1.89 A) Structure 12 (bb ): 0.77 +/- 0.16 A (0.51..1.09 A) (heavy): 1.53 +/- 0.14 A (1.25..1.76 A) Structure 13 (bb ): 0.83 +/- 0.14 A (0.61..1.07 A) (heavy): 1.61 +/- 0.15 A (1.31..1.91 A) Structure 14 (bb ): 0.99 +/- 0.14 A (0.65..1.21 A) (heavy): 1.71 +/- 0.15 A (1.33..1.93 A) Structure 15 (bb ): 1.05 +/- 0.10 A (0.78..1.17 A) (heavy): 1.79 +/- 0.13 A (1.38..1.95 A) Structure 16 (bb ): 1.12 +/- 0.13 A (0.78..1.34 A) (heavy): 1.79 +/- 0.15 A (1.38..2.01 A) Structure 17 (bb ): 1.10 +/- 0.12 A (0.95..1.43 A) (heavy): 1.80 +/- 0.16 A (1.60..2.25 A) Structure 18 (bb ): 0.80 +/- 0.17 A (0.55..1.11 A) (heavy): 1.55 +/- 0.15 A (1.25..1.79 A) Structure 19 (bb ): 0.96 +/- 0.10 A (0.77..1.14 A) (heavy): 1.71 +/- 0.15 A (1.49..1.95 A) Structure 20 (bb ): 0.99 +/- 0.15 A (0.81..1.43 A) (heavy): 1.82 +/- 0.19 A (1.55..2.25 A) Mean structure (bb ): 0.61 +/- 0.15 A (0.44..0.91 A) (heavy): 1.13 +/- 0.13 A (0.97..1.36 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 2.39 3.23 0.00 0.00 2 THR : 1.13 1.51 0.31 0.95 3 GLU- : 0.54 1.45 0.32 1.01 4 VAL : 0.29 0.52 0.15 0.47 5 TYR : 0.25 1.58 0.05 1.55 6 ASP- : 0.34 1.28 0.07 1.17 7 LEU : 0.38 0.83 0.06 0.65 8 GLU- : 0.38 1.10 0.05 1.19 9 ILE : 0.36 0.57 0.04 0.43 10 THR : 0.31 0.55 0.08 0.43 11 THR : 0.31 0.35 0.02 0.04 12 ASN : 0.47 0.77 0.02 0.52 13 ALA : 0.58 0.62 0.03 0.07 14 THR : 0.48 0.51 0.05 0.15 15 ASP- : 0.55 0.95 0.04 0.61 16 PHE : 0.50 2.37 0.11 2.16 17 PRO : 0.52 0.66 0.06 0.10 18 MET : 0.41 1.04 0.05 0.79 19 GLU- : 0.39 1.03 0.08 0.93 20 LYS+ : 0.32 0.94 0.03 0.82 21 LYS+ : 0.34 0.93 0.05 0.84 22 TYR : 0.31 1.04 0.07 0.94 23 PRO : 0.26 0.28 0.04 0.05 24 ALA : 0.30 0.34 0.03 0.08 25 GLY : 0.27 0.29 0.04 0.07 26 MET : 0.25 0.54 0.05 0.39 27 SER : 0.28 0.30 0.05 0.08 28 LEU : 0.31 0.54 0.03 0.37 29 ASN : 0.33 0.93 0.03 0.80 30 ASP- : 0.36 0.71 0.02 0.54 31 LEU : 0.37 0.64 0.03 0.47 32 LYS+ : 0.34 1.24 0.03 1.22 33 LYS+ : 0.34 0.50 0.04 0.28 34 LYS+ : 0.40 0.92 0.03 0.78 35 LEU : 0.41 0.92 0.03 0.70 36 GLU- : 0.46 1.50 0.04 1.60 37 LEU : 0.45 0.57 0.04 0.09 38 VAL : 0.43 0.49 0.02 0.09 39 VAL : 0.38 0.40 0.03 0.12 40 GLY : 0.47 0.49 0.04 0.07 41 THR : 0.49 0.69 0.07 0.47 42 THR : 0.55 0.66 0.09 0.18 43 VAL : 0.62 0.76 0.05 0.14 44 ASP- : 0.53 0.89 0.04 0.55 45 SER : 0.40 0.49 0.04 0.09 46 MET : 0.37 0.95 0.06 0.77 47 ARG+ : 0.34 1.13 0.04 1.03 48 ILE : 0.33 0.72 0.06 0.60 49 GLN : 0.26 0.95 0.04 0.87 50 LEU : 0.26 0.49 0.07 0.39 51 PHE : 0.41 1.09 0.12 0.84 52 ASP- : 0.72 1.42 0.47 1.27 53 GLY : 1.33 1.49 0.58 0.85 54 ASP- : 1.49 2.56 0.62 1.37 55 ASP- : 0.98 1.57 0.30 0.91 56 GLN : 0.66 1.60 0.17 1.01 57 LEU : 0.59 0.83 0.07 0.42 58 LYS+ : 0.57 1.36 0.07 1.00 59 GLY : 0.57 0.57 0.13 0.18 60 GLU- : 0.45 1.01 0.08 0.78 61 LEU : 0.43 1.02 0.09 0.78 62 THR : 0.57 0.75 0.05 0.18 63 ASP- : 0.42 0.83 0.19 0.74 64 GLY : 0.44 0.47 0.16 0.16 65 ALA : 0.45 0.50 0.05 0.10 66 LYS+ : 0.37 0.72 0.06 0.62 67 SER : 0.35 0.39 0.05 0.11 68 LEU : 0.53 0.77 0.02 0.31 69 LYS+ : 0.52 1.15 0.02 0.80 70 ASP- : 0.42 0.80 0.02 0.54 71 LEU : 0.40 0.52 0.03 0.21 72 GLY : 0.38 0.41 0.07 0.15 73 VAL : 0.36 0.70 0.23 0.66 74 ARG+ : 0.33 1.14 0.20 1.14 75 ASP- : 0.29 1.22 0.09 1.14 76 GLY : 0.25 0.26 0.04 0.06 77 TYR : 0.24 0.93 0.04 0.88 78 ARG+ : 0.27 1.50 0.05 1.56 79 ILE : 0.30 0.52 0.05 0.43 80 HIS : 0.27 0.31 0.05 0.11 81 ALA : 0.28 0.31 0.05 0.09 82 VAL : 0.32 0.46 0.06 0.21 83 ASP- : 0.43 1.28 0.06 1.10 84 VAL : 0.56 0.76 0.05 0.43 85 THR : 0.76 0.86 0.03 0.14 86 GLY : 0.90 0.96 0.06 0.10 87 GLY : 1.11 1.36 0.23 0.55 88 ASN : 1.32 1.89 0.56 1.47 89 GLU- : 2.80 3.85 0.67 1.67 90 ASP- : 4.49 5.33 0.00 0.00